4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine

C10H17ClN4 — CID 83187042

IUPAC4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCC(CCCl)Nc1ccnc(N(C)C)n1
InChIInChI=1S/C10H17ClN4/c1-8(4-6-11)13-9-5-7-12-10(14-9)15(2)3/h5,7-8H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyCAEPQESUPHPXEM-UHFFFAOYSA-N
MW228.73 g/mol
LogP1.97
Rot. Bonds5

About 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine

4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine (PubChem CID 83187042) has the molecular formula C10H17ClN4 and a molecular weight of 228.73 g/mol. Its IUPAC name is 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
PubChem CID83187042
Molecular FormulaC10H17ClN4
Molecular Weight228.73 g/mol
Exact Mass228.11
IUPAC Name4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine
SMILESCC(CCCl)Nc1ccnc(N(C)C)n1
InChIInChI=1S/C10H17ClN4/c1-8(4-6-11)13-9-5-7-12-10(14-9)15(2)3/h5,7-8H,4,6H2,1-3H3,(H,12,13,14)
InChIKeyCAEPQESUPHPXEM-UHFFFAOYSA-N
XLogP1.97
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine (CID 83187042) is 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine is CC(CCCl)Nc1ccnc(N(C)C)n1.
What is the InChIKey of 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
The InChIKey is CAEPQESUPHPXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4/c1-8(4-6-11)13-9-5-7-12-10(14-9)15(2)3/h5,7-8H,4,6H2,1-3H3,(H,12,13,14).
What are the key properties of 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine?
4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine has a molecular weight of 228.73 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorobutan-2-yl)-2-N,2-N-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 83187042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).